2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid

C11H12INO6S — CID 103962339

IUPAC2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H12INO6S/c1-6(11(16)19-2)13-20(17,18)7-3-4-9(12)8(5-7)10(14)15/h3-6,13H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeySRQBOYWXPXSICW-LURJTMIESA-N
MW413.19 g/mol
LogP0.83
Rot. Bonds5

About 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid

2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 103962339) has the molecular formula C11H12INO6S and a molecular weight of 413.19 g/mol. Its IUPAC name is 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
PubChem CID103962339
Molecular FormulaC11H12INO6S
Molecular Weight413.19 g/mol
Exact Mass412.94
IUPAC Name2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H12INO6S/c1-6(11(16)19-2)13-20(17,18)7-3-4-9(12)8(5-7)10(14)15/h3-6,13H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeySRQBOYWXPXSICW-LURJTMIESA-N
XLogP0.83
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
5-[[(1S)-1-cyclopentylethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962627
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 106348559
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208885
5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962395
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
CID 54959326
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid (CID 103962339) is 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid is COC(=O)[C@H](C)NS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is SRQBOYWXPXSICW-LURJTMIESA-N. The full InChI is InChI=1S/C11H12INO6S/c1-6(11(16)19-2)13-20(17,18)7-3-4-9(12)8(5-7)10(14)15/h3-6,13H,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 413.19 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 103962339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).